Dear QE users,
I did a calculation of PDOS for a charged molecular system (Mo8O26 with 4
electron) run with QE 6.5, and the result presents a big difference between
PDOS and total DOS for some states (especially for the unoccupied states). What
makes the difference? and what does this mean for the states missing from the
PDOS, but present in the TDOS? You can access my input & output files and
plot of PDOS and total DOS in
https://drive.google.com/drive/folders/1eoriJjfbpQPRaq88u-dEPDCDOH1PyEyU?usp=sharing. I
hope they can make some helps. It will be very appreciated if you can solve my
problem. Thanks.
Best,
Weijie Zhou
----------------------
Weijie Zhou
PhD student
University of Leeds
UK
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